N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide

C19H21N3O3S — CID 17169505

IUPACN-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide
SMILESCc1ccc(OC(C)C(=O)NNC(=S)NC(=O)c2ccccc2)cc1C
InChIInChI=1S/C19H21N3O3S/c1-12-9-10-16(11-13(12)2)25-14(3)17(23)21-22-19(26)20-18(24)15-7-5-4-6-8-15/h4-11,14H,1-3H3,(H,21,23)(H2,20,22,24,26)
InChIKeyVXBJZVWLOZYNQP-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.41
Rot. Bonds4

About N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide

N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide (PubChem CID 17169505) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide
PubChem CID17169505
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC NameN-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide
SMILESCc1ccc(OC(C)C(=O)NNC(=S)NC(=O)c2ccccc2)cc1C
InChIInChI=1S/C19H21N3O3S/c1-12-9-10-16(11-13(12)2)25-14(3)17(23)21-22-19(26)20-18(24)15-7-5-4-6-8-15/h4-11,14H,1-3H3,(H,21,23)(H2,20,22,24,26)
InChIKeyVXBJZVWLOZYNQP-UHFFFAOYSA-N
XLogP2.41
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioylcarbamoyl]benzoate
CID 17175847
3,5-dichloro-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide
CID 17169591
3-bromo-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-4-methylbenzamide
CID 17169512
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17169595
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-4-hexoxybenzamide
CID 17169540
N'-[2-(3,4-dimethylphenoxy)propanoyl]-2-phenoxypropanehydrazide
CID 17169390
4-methoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide
CID 4940315
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-3-methylbutanamide
CID 17169525
2-butoxy-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide
CID 17169546
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]cyclopropanecarboxamide
CID 17169509
3-chloro-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17169496
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]pentanamide
CID 17169527

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide?
The IUPAC name of N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide (CID 17169505) is N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide.
What is the SMILES notation for N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide?
The canonical SMILES for N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide is Cc1ccc(OC(C)C(=O)NNC(=S)NC(=O)c2ccccc2)cc1C.
What is the InChIKey of N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide?
The InChIKey is VXBJZVWLOZYNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-12-9-10-16(11-13(12)2)25-14(3)17(23)21-22-19(26)20-18(24)15-7-5-4-6-8-15/h4-11,14H,1-3H3,(H,21,23)(H2,20,22,24,26).
What are the key properties of N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide?
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide has a molecular weight of 371.46 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide is sourced from PubChem (CID 17169505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).